Neuhauser, Daniel


Neuhauser Daniel

Short Biography

Dr. Neuhauser received his M.Sc. and Ph.D. from the California Institute of Technology.

Research Interests


We are interested in a theoretical understanding of nanoscale devices capable of controlling:

  • light (plasmonics, nanopolaritonics)
  • current (nanoelectronics)
  • spin (spintronics, spinbirefringence)

We use computer simulations to model the physical properties of various classes of nanosystems such as:

  • Combined plasmon/molecule systems
  • Extended poly-aromatic hydrocarbons
  • Molecular wire/ring systems bonded to heavy metals

Read more about our research topics »

Representative Publications

[ Selected Publications ]

  • Y. Miao, R. C. Boutelle, A. Blake, V. Chandrasekaran, C. J. Sheehan, J. Hollingsworth, D. Neuhauser, and S. Weiss, Super-resolution Imaging of Plasmonic Near-Fields: Overcoming Emitter Mislocalizations J. Phys. Chem. Lett. 13 4520-4529 (2022). DOI: 10.1021/acs.jpclett.1c04123 [PDF]
  • M. Nguyen, and D. Neuhauser, Gapped-filtering for efficient Chebyshev expansion of the density projection operator, Arxiv preprint. arXiv:2206.01187 (2022). [PDF]
  • N. Bradbury, M. Nguyen, J. R. Caram, and D. Neuhauser, Bethe Salpeter Equation Spectra for Very Large Systems, J. Chem. Phys., 157 031104 (2022). DOI: 10.1063/5.0100213 [PDF]
  • R. Baer, D. Neuhauser and E. Rabani, Stochastic Vector Techniques in Ground-State Electronic Structure, Annu. Rev. Phys. Chem., 73 255-272 (2022). DOI: 10.1146/annurev-physchem-090519-045916. [LINK]
  • A. Deshmukh, N. Geue, N. Bradbury, T. Atallah, C. Chuang, M. Pengshung, J. Cao, E. M. Sletten, D. Neuhauser and J. R. Caram, Bridging the Gap between H- and J-Aggregates: Classification and Supramolecular Tunability for Excitonic Band Structures in 2-Dimensional Molecular Aggregates, Chem. Phys. Rev. 021401 (2022). DOI: 10.1063/5.0094451 [PDF]
  • M. Nguyen, W. Li, Y. Li, E. Rabani, R. Baer and D. Neuhauser, Tempering stochastic density functional theory, J. Chem. Phys., 155 204105 (2021). DOI: 10.1063/5.0063266. [PDF]
  • M. Chen, R. Baer, D Neuhauser and E. Rabani, Stochastic density functional theory: Real-and energy-space fragmentation for noise reduction, J. Chem. Phys., 154, 204108 (2021). DOI: 10.1063/5.0044163 [PDF]
  • W. Li, V. Vlcek, H. Eisenberg, E. Rabani, R. Baer and D. Neuhauser, Tuning the range separation parameter in periodic systems, Arxiv preprint. arXiv:2102.11041 [PDF]
  • N. C. Bradbury, C. Chuang, A. P. Deshmukh, E. Rabani, R. Baer, J. R. Caram and D. Neuhauser, Stochastically Realized Observables for Excitonic Molecular Aggregates, J. Phys. Chem. A 124, 10111-10120, (2020). DOI: 10.1021/acs.jpca.0c07953 [PDF]
  • W. Li and D. Neuhauser, Real space norm-conserving projector-augmented-wave method, Phys. Rev. B, 102, 195118 (2020). DOI: 10.1103/PhysRevB.102.195118 [PDF]
  • A. J. Lee, M. Chen, W. Li, D. Neuhauser, R. Baer and E. Rabani, Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory, Phys. Rev. B, 102, 035112 (2020). DOI: 10.1103/PhysRevB.102.035112 [PDF]
  • W. Dou, M. Chen, T. Takeshita, R. Baer, D. Neuhauser and E. Rabani, Range-Separated Stochastic Resolution of Identity: Formulation and Application to Second Order Green’s Function Theory, J. Chem. Phys., 153, 074113 (2020). DOI: 10.1063/1.5114984 [PDF]
  • E. Arnon, E. Rabani, D. Neuhauser and R. Baer, Efficient Langevin dynamics for “noisy” forces, J. Chem. Phys., 152, 161103 (2020). DOI: 10.1063/5.0004954 [PDF]
  • X. Zhang, G. Lu, R. Baer, E. Rabani and D. Neuhauser, Linear-response time-dependent density functional theory with stochastic range-separated hybrids, J. Chem. Theory Comput., 16, 1064-1072 (2020). DOI: 10.1021/acs.jctc.9b01121 [PDF]
  • M. Chen, R. Baer, D. Neuhauser and E. Rabani, Energy window stochastic density functional theory, J. Chem. Theory Phys., 151, 114116 (2019). DOI: 10.1063/1.5114984 [PDF]
  • W. Dou, T. Takeshita, M. Chen, R. Baer, D. Neuhauser and E. Rabani, Stochastic Resolution of Identity for Real-Time Green’s Function: Ionization Potential and Quasi-Particle Spectrum, J. Chem. Theory Comput., 15, 6703-6711 (2019). DOI: 10.1021/acs.jctc.9b00918 [PDF]
  • T. Takeshita, W. Dou, D. Smith, W. De Jong, R. Baer, D. Neuhauser and E Rabani, Stochastic Resolution of Identity Second-Order Matsubara Green’s Function Theory, J. Chem. Phys., 151, 04414 (2019). [PDF]
  • W. Li, M. Chen, E. Rabani, R. Baer and D. Neuhauser, Stochastic embedding DFT: Theory and application to p-nitroaniline in water, J. Chem. Phys., 151 , 174115 (2019). [PDF]
  • V. Vlcek, R. Baer and D. Neuhauser, Stochastic Time-Dependent DFT with Optimally Tuned Range-Separated Hybrids: Application to Excitonic Effects in Large Phosphorene Sheets, J. Chem. Phys., 150, 184118 (2019). [PDF]
  • V. Vlcek, E. Rabani, R. Baer and D. Neuhauser, Nonmonotonic band gap evolution in bent phosphorene nanosheets, Phys. Rev. Matt., 3, 064601 (2019). [PDF]
  • Z. Bacic, V. Vlcek, D. Neuhauser and P. Felker, Effects of symmetry breaking on the translation–rotation eigenstates of H2, HF, and H2O inside the fullerene C60, Faraday Discuss., 212, 547-567 (2018). [PDF]
  • M. Abubekerov, V. Vlcek, J. Wei, M. Junnian, M. E. Miehlich, S. M. Quan, K. Meyer, D. Neuhauser and P. Diaconescu, Exploring Oxidation State-Dependent Selectivity in Polymerization of Cyclic Esters and Carbonates with Zinc(II) Complexes, iScience , 120-131 (2018). [PDF]
  • M. Chen, R. Baer, D. Neuhauser and E. Rabani, Overlapped Embedded Fragment Stochastic Density Functional Theory for Covalently Bonded Materials, J. Chem. Phys., in press (2019). [PDF]
  • M. Fabian, B. Shpiro, E. Rabani, D. Neuhauser and R. Baer, Stochastic Density Functional Theory, submitted for publication. [PDF]
  • V. Vlcek, R. Baer, E. Rabani and D. Neuhauser, Simple eigenvalue-self-consistent ΔGW0, J. Chem. Phys. 149, 174107, (2018). [PDF]
  • C. C. Zhao, V. Vlcek, D. Neuhauser and B. J. Schwartz, Thermal Equilibration Controls H Bonding and the Vertical Detachment Energy of Water Cluster Anions, J. Chem. Phys. Lett., 9, 5173-5178 (2018). [PDF]
  • V. Vlcek, W. Li, R. Baer, E. Rabani and D. Neuhauser, Swift GW beyond 10,000 electrons using sparse stochastic compression, Phys. Rev. B, 98, 075107 (2018). [PDF]
  • S. Hernandez, Y. Xia, V. Vlcek, R. Boutelle, R. Baer, E. Rabani and D. Neuhauser, First principles absorption spectra of Au nanoparticles: from quantum to classical, Molecular Physics, 116, 2506-2511 (2018). [PDF]
  • D. G. A. Smith, L. A. Burns, D. A. Sirianni, D. R. Nascimento, A. Kumar, A. M. James, J. B. Schriber JB, T. Zhang, B. Zhang, A. S. Abbott, E. J. Berquist, M. H. Lechner, L. A. Cunha, A. G. Heide, J. M. Waldrop, T. Y. Takeshita, A. Alenaizan, D. Neuhauser, R. A. King, A. C. Simmonett, J. M. Turney, H. F. Schaefer, F. A. Evangelista, A. E. DePrince, T. D. Crawford, K. Patkowski and C. D. Sherrill, Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development, J. Chem. Theory Comput., 14, 3504-3511 (2018). [PDF]
  • Y. Cytter, E. Rabani, D. Neuhauser and R. Baer, Stochastic Density Functional Theory at Finite Temperatures, Phys. Rev. B, 97, 115207 (2018). [PDF]
  • P. M. Felker, V. Vlcek, I. Hietanen, S. FitzGerald, D. Neuhauser and Z. Bacic, Explaining the symmetry breaking observed in the endofullerenes H2@C60, HF@C60, and H2O@C60, Phys. Chem. Chem. Phys., 19, 31274-31283 (2017). [PDF]
  • V. Vlcek, E. Rabani and D. Neuhauser, Quasiparticle spectra from molecules to bulk, Phys. Rev. Materials, 2, 030801(R) (2018). [PDF]
  • T. Y. Takeshita, W. A. de Jong, D. Neuhauser, R. Baer and E. Rabani, A stochastic formulation of the resolution of identity: Application to second order Møller-Plesset perturbation theory, J. Chem. Theory Comput., 13, 4605 (2017). [PDF]
  • E. Arnon, E. Rabani, D. Neuhauser and R. Baer, Equilibrium configurations of large nanostructures using embedded-fragment stochastic density functional theory, J. Chem. Phys., 146, 22411 (2017). [PDF]
  • R. C. Boutelle, X. Yi, D. Neuhauser and S. Weiss, SOFI for Plasmonics: Extracting Near-field Intensity in the Far-Field at High Density, ArXiv 1710.10552 (2017) [PDF]
  • V. Vlcek, E. Rabani, D. Neuhauser and R. Baer, Stochastic GW calculations for molecules, J. Chem. Theory Comput. 13, 4997 (2017). [PDF]
  • A. Yamada, D. Neuhauser and R. Vallee, Path-selective lasing in nanostructures based on molecular control of localized surface plasmons, Nanoscale8, 18476-18482 (2016). [PDF]
  • D. Neuhauser, R. Baer and D. Zgid, Stochastic self-consistent Green’s function second-order perturbation theory (sGF2), ArXiv: 1603.04141 (2016). [PDF]
  • H. Eshet, R. Baer, D. Neuhauser, and E. Rabani, Theory of Highly Efficient Multiexciton Generation in Type II Nanorods, Nature Comm., 7, 13178 (2016). [PDF]
  • R. Boutelle, D. Neuhauser and S. Weiss, Far-Field Super-Resolution Detection of Plasmonic Near-Fields, ACS Nano, 10, 7955-7962 (2016). [PDF]
  • V. Vlček, H. R. Eisenberg, G. Steinle-Neumann, E. Rabani, D. Neuhauser and R. Baer, Spontaneous Charge-Carrier Localization in Extended One-Dimensional Systems, Phys. Rev. Lett., 116, 186401 (2016). [PDF]
  • D. Neuhauser, E. Rabani, Y. Cytter and R. Baer, Stochastic Optimally-Tuned Range-Separated Hybrid Density Functional Theory, J. Phys. Chem. A 120, 3071-3078 (2016). [PDF]
  • D. Jin, Q. Hu, D. Neuhauser, F. von Cube, Y. Yang, R. Sachan, T. S. Luk, D. C. Bell and N. X. Fang, Quantum-Spillover Enhanced Surface-Plasmonic Absorption at the Interface of Silver and High-Index Dielectrics, Phys. Rev. Lett. 115 193901 (2015). [PDF]
  • E. Rabani, R. Baer and D. Neuhauser, Time-dependent Stochastic Bethe-Salpeter Approach‏, Phys. Rev. B91, 23502 (2015). [PDF]
  • Y. Gao, D. Neuhauser, R. Baer and E. Rabani, Sublinear scaling for time-dependent stochastic density functional theory, J. Chem. Phys.142, 034106 (2014). [PDF]
  • Y. Cytter, D. Neuhauser and R, Baer, Metropolis Evaluation of the Hartree–Fock Exchange Energy, J. Chem. Theo. Comp.10, 4317 (2014). [PDF]
  • Q. Ge, Y. Gao, R. Baer, E. Rabani and D. Neuhauser, A guided stochastic energy-domain formulation of the second order Møller-Plesset perturbation theory, J.Phys. Chem. Lett., 5, 185-189 (2014), [PDF].
  • J. C. Aguirre, C. Arntsen, S. Hernandez, R. Huber, A. M. Nardes, M. Halim, D. Kilbride, Y. Rubin, S. H. Tolbert, N. Kopidakis, B. J. Schwartz and D. Neuhauser, Understanding Local and Macroscopic Electron Mobilities in the Fullerene Network of Conjugated Polymer-based Solar Cells: Time-Resolved Microwave Conductivity and Theory, Adv. Func. Mater., 24, 784-792(2014), [PDF]
  • H. Xiang, X. Zhang, D. Neuhauser and G. Lu Size-Dependent Plasmonic Resonances from Large-Scale Quantum Simulations, J. Phys. Chem. Lett.5, 1163-1169 (2014)
  • D. Neuhauser, R. Baer and E. Rabani, Embedded fragment stochastic density functional theory, J. Chem. Phys.141, 041102 (2014) (Communication). [PDF]
  • H. Eshet, R. Baer, D. Neuhauser and E. Rabani, Multiexciton Generation in Seeded Nanorods, J. Phys. Chem. Lett.5, 2580-2585 (2014) (Communication). [PDF]
  • D. Neuhauser, Y. Gao, C. Arntsen, C. Karshenas, E. Rabani and R. Baer, Breaking the theoretical scaling limit for predicting quasi-particle energies: The stochastic GW approach, Phys. Rev. Lett.113, 076402 (2014) (Editor’s choice), [PDF][Supporting Information].
  • D. Neuhauser, E. Rabani and R. Baer, Expeditious stochastic approach for MP2 energies in large electronic systems Monte Carlo calculation of the exchange energy, J. Chem. Theory Comput.9, 24-27 (2013) (Communication), [PDF].
  • D. Neuhauser, E. Rabani and R. Baer, Expeditious Stochastic Calculation of Random-Phase Approximation Energies for Thousands of Electrons in 3 Dimensions J. Phys. Chem. Lett.4, 1172-1176 (2013) (Communication), [PDF].
  • R. C. Boutelle, Y. Gao, C. A. Arntsen and D. Neuhauser, Nanodentures and mechanical electrodynamics: 3D relative orientation of plasmonic nanoarches from absorption spectra, J. Phys. Chem. C117, 9381-9385 (2013), [PDF].
  • Y.Gao and D. Neuhauser, Dynamical embedding: Correct quantum response from coupling TDDFT for a small cluster with classical near-field electrodynamics for an extended region, J. Chem. Phys.138, 181105 (2013) (Communication), [PDF].
  • C. A. Arntsen, R. Reslan, S. Hernandez, Y. Gao, and D. Neuhauser, Direct delocalization for calculating electron transfer in fullerenes Int. J. Quant. Chem. 113, 1885-1889 (2013), [PDF].
  • R. Baer, D. Neuhauser and E. Rabani and R. Baer, Self-averaging stochastic Kohn-Sham density functional theory, Phys. Rev. Lett.111, 106402 (2013), [PDF].
  • S. Li, Y. Gao and D. Neuhauser, Near-field for electrodynamics at sub-wavelength scales: Generalizing to an arbitrary number of dielectricsJ. Chem. Phys. 136, 234104 (2012), [PDF].
  • R. Baer and D. Neuhauser, Monte Carlo calculation of the exchange energy, J. Chem. Phys. 137, 051103 (2012) (Communication), [PDF].
  • Y. Gao and D. Neuhauser, Dynamical quantum-electrodynamics embedding: Combining time-dependent density functional theory and the near-field method, J. Chem. Phys. 137, 074113 (2012). [PDF].
  • R. Reslan, K. Lopata, C. Arntsen, N. Govind and D. Neuhauser, Electron transfer beyond the static picture: A TDDFT/TD-ZINDO study of a pentacene dimerJ. Chem. Phys. 137, 22A502 (2012). [PDF].
  • D. Neuhauser, Nanopolaritonics with a Continuum of Molecules: Simulations of Molecular-induced Selectivit in Plasmonics Transport through a Continuous Y-ShapeJ. Chem. Phys. 135, 204305 (2011) [PDF] .

Neuhauser Research Group »